tert-butyl 3-[4-(2,3-difluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C32H31F2N3O4S — CID 90421013

IUPACtert-butyl 3-[4-(2,3-difluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCc1ccc(S(=O)(=O)n2c(C3=CC4CCC(C3)N4C(=O)OC(C)(C)C)cc3c(-c4cccc(F)c4F)ccnc32)cc1
InChIInChI=1S/C32H31F2N3O4S/c1-19-8-12-23(13-9-19)42(39,40)37-28(20-16-21-10-11-22(17-20)36(21)31(38)41-32(2,3)4)18-26-24(14-15-35-30(26)37)25-6-5-7-27(33)29(25)34/h5-9,12-16,18,21-22H,10-11,17H2,1-4H3
InChIKeyKEGPIGXVRSFLSV-UHFFFAOYSA-N
MW591.68 g/mol
LogP7.08
Rot. Bonds4

About tert-butyl 3-[4-(2,3-difluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

tert-butyl 3-[4-(2,3-difluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 90421013) has the molecular formula C32H31F2N3O4S and a molecular weight of 591.68 g/mol. Its IUPAC name is tert-butyl 3-[4-(2,3-difluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(2,3-difluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID90421013
Molecular FormulaC32H31F2N3O4S
Molecular Weight591.68 g/mol
Exact Mass591.20
IUPAC Nametert-butyl 3-[4-(2,3-difluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCc1ccc(S(=O)(=O)n2c(C3=CC4CCC(C3)N4C(=O)OC(C)(C)C)cc3c(-c4cccc(F)c4F)ccnc32)cc1
InChIInChI=1S/C32H31F2N3O4S/c1-19-8-12-23(13-9-19)42(39,40)37-28(20-16-21-10-11-22(17-20)36(21)31(38)41-32(2,3)4)18-26-24(14-15-35-30(26)37)25-6-5-7-27(33)29(25)34/h5-9,12-16,18,21-22H,10-11,17H2,1-4H3
InChIKeyKEGPIGXVRSFLSV-UHFFFAOYSA-N
XLogP7.08
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.68
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[4-(2,3-difluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[4-(5-amino-2-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 118897275
1-O-tert-butyl 2-O-methyl 4-[1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-2,5-dihydropyrrole-1,2-dicarboxylate
CID 90420658
tert-butyl 3-(3,4-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171972539
tert-butyl 3-(5-fluoro-6-methyl-2-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171972684
tert-butyl 3-(2-chloro-3-fluoro-4-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171972273
tert-butyl 7-(2,3-difluorophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171971987
tert-butyl 3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171973729
tert-butyl 4-[4-[3-(4-aminophenyl)-1-ethylpyrazol-4-yl]-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 68996961
tert-butyl 3-(4-chloro-2-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171972514
tert-butyl 4-[1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-2,3,6,7-tetrahydroazepine-1-carboxylate
CID 118897231
tert-butyl 3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171973422
tert-butyl 3-imidazo[1,2-a]pyridin-6-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171971423

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(2,3-difluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of tert-butyl 3-[4-(2,3-difluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 90421013) is tert-butyl 3-[4-(2,3-difluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(2,3-difluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(2,3-difluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is Cc1ccc(S(=O)(=O)n2c(C3=CC4CCC(C3)N4C(=O)OC(C)(C)C)cc3c(-c4cccc(F)c4F)ccnc32)cc1.
What is the InChIKey of tert-butyl 3-[4-(2,3-difluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is KEGPIGXVRSFLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F2N3O4S/c1-19-8-12-23(13-9-19)42(39,40)37-28(20-16-21-10-11-22(17-20)36(21)31(38)41-32(2,3)4)18-26-24(14-15-35-30(26)37)25-6-5-7-27(33)29(25)34/h5-9,12-16,18,21-22H,10-11,17H2,1-4H3.
What are the key properties of tert-butyl 3-[4-(2,3-difluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
tert-butyl 3-[4-(2,3-difluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 591.68 g/mol, XLogP of 7.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(2,3-difluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 90421013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).